A transferable nonorthogonal tight-binding scheme for germanium

被引：21
|
作者：
Menon, M [1 ]
机构：
[1] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA
[2] Univ Kentucky, Ctr Computat Sci, Lexington, KY 40506 USA
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 1998年 / 10卷 / 48期
关键词：
D O I：
10.1088/0953-8984/10/48/019
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
A minimal-parameter tight-binding theory incorporating explicit use of nonorthogonality of the basis is used to generate a transferable scheme for germanium. Good results are obtained for high-pressure bulk phases and vibrational frequencies. Diamond structure is found to be the ground state even when compared with the clathrate structure. The results for clusters show good agreement with ab initio predictions.
引用
收藏
页码：10991 / 10998
页数：8
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